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All results from a given calculation for GeCl (Germanium monochloride)

using model chemistry: B3PW91/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at B3PW91/daug-cc-pVTZ
 hartrees
Energy at 0K-2537.242317
Energy at 298.15K 
HF Energy-2537.242317
Nuclear repulsion energy131.774715
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3PW91/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 397 397 71.24 11.12 0.39 0.56

Unscaled Zero Point Vibrational Energy (zpe) 198.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 198.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3PW91/daug-cc-pVTZ
B
0.14880

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.758
Cl2 0.000 0.000 -1.427

Atom - Atom Distances (Å)
  Ge1 Cl2
Ge12.1846
Cl22.1846

picture of Germanium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.405      
2 Cl -0.405      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.657 1.657
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.012 0.000 0.000
y 0.000 -27.516 0.000
z 0.000 0.000 -30.783
Traceless
 xyz
x -2.862 0.000 0.000
y 0.000 3.882 0.000
z 0.000 0.000 -1.019
Polar
3z2-r2-2.039
x2-y2-4.496
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.414 0.000 0.000
y 0.000 5.864 0.000
z 0.000 0.000 9.500


<r2> (average value of r2) Å2
<r2> 71.785
(<r2>)1/2 8.473